Information card for entry 1516931

Structure parameters

• Formula: C45 H62 B N3 Ni2 O9
• Calculated formula: C45 H62 B N3 Ni2 O9
• SMILES: [Ni]12345[O]=C(O[Ni]678([O]=C(O3)C)[O]2C(C[N]8(CC[O]6C)CC[O]7C)C[N]5(CC[O]1C)CC[O]4C)C.N#CC.c1cccc(c1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis and structures of urea-coordinated dinickel(II) complexes with binucleating ligand 1,3-bis(N-(2-(dimethylamino)ethyl)-N-methylamino)propan-2-ol (HL1) and its a nalogs
• Authors of publication: Katsura Mochizuki; Junpei Takahashi; Yukiko Ishima; Tomomi Shindo
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 400
• Pages of publication: 151 - 158
• a: 11.618 ± 0.007 Å
• b: 14 ± 0.008 Å
• c: 14.87 ± 0.008 Å
• α: 76.444 ± 0.015°
• β: 84.969 ± 0.018°
• γ: 86.123 ± 0.017°
• Cell volume: 2339 ± 2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for all reflections included in the refinement: 0.1502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No